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Nd6SmSn4

Alexandria ALEX

Alex-ID: agm003661706 · Space group: I-42m (#121)

Basic Information

Formula
Nd6SmSn4
Alex-ID
agm003661706
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
394.84
ų
Cell a
8.3096
Å
Cell b
8.3096
Å
Cell c
8.3096
Å
α angle
87.11
°
β angle
121.68
°
γ angle
121.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd6SmSn4
Nd
6.00 · 54.5%
Sm
1.00 · 9.1%
Sn
4.00 · 36.4%

Energy & Stability

Energy above hull
0.3035
eV/atom
Formation energy
-0.3692
eV/atom
Corrected total energy
-53.4306
eV
Raw total energy
-53.4306
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
12.1334
Total magnetisation
0.0020
μB

Additional Information

Prototype ID

AB4C6_181_spg121

Decomposition

Nd3Sm2Sn3 Nd5Sn3 Nd

Computed at

2022-04-08 13:22:59.832517

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003661706).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm003661706
data_agm003661706
_cell_length_a     8.30963
_cell_length_b     8.30963
_cell_length_c     8.30963
_cell_angle_alpha  87.10624
_cell_angle_beta   121.68454
_cell_angle_gamma  121.68454
_cell_volume       394.84480
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Nd1 Nd 0.00000 0.82403 0.50666 1.00000
  Nd2 Nd 0.00000 0.50666 0.82403 1.00000
  Nd3 Nd 0.68263 0.17597 0.17597 1.00000
  Nd4 Nd 0.50000 0.00000 0.50000 1.00000
  Nd5 Nd 0.31737 0.49334 0.49334 1.00000
  Nd6 Nd 0.50000 0.50000 0.00000 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 1.00000 0.17357 0.62954 1.00000
  Sn2 Sn 0.54403 0.37046 0.37046 1.00000
  Sn3 Sn 1.00000 0.62954 0.17357 1.00000
  Sn4 Sn 0.45597 0.82643 0.82643 1.00000
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